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Molecule
Methyl 2,3,4-Tri-O-Benzyl-Α-D-Glucopyranoside
CAS: 53008-65-4 · C28H32O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53008-65-4
- Molecular Formula
- C28H32O6
- Molecular Mass
- 464.56 g/mol
Identifiers
CAS Registry Number
53008-65-4
SMILES
CO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChI Key
MOKYEUQDXDKNDX-DFLSAPQXSA-N
InChI
InChI=1S/C28H32O6/c1-30-28-27(33-20-23-15-9-4-10-16-23)26(32-19-22-13-7-3-8-14-22)25(24(17-29)34-28)31-18-21-11-5-2-6-12-21/h2-16,24-29H,17-20H2,1H3/t24-,25-,26+,27-,28+/m1/s1
Names and Synonyms
- Methyl 2,3,4-Tri-O-Benzyl-Α-D-Glucopyranoside Synonym
- α-D-Glucopyranoside, methyl 2,3,4-tris-O-(phenylmethyl)- Synonym
- Methyl 2,3,4-tris-O-(phenylmethyl)-α-D-glucopyranoside Synonym
- Methyl 2,3,4-tri-O-benzyl-α-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 464.56 g/mol | CAS Common Chemistry |
| 464.5580000000002 g/mol | RDKit | |
| 464.558 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC)C(OCC=2C=CC=CC2)C(OCC=3C=CC=CC3)C1OCC=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C28H32O6/c1-30-28-27(33-20-23-15-9-4-10-16-23)26(32-19-22-13-7-3-8-14-22)25(24(17-29)34-28)31-18-21-11-5-2-6-12-21/h2-16,24-29H,17-20H2,1H3/t24-,25-,26+,27-,28+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MOKYEUQDXDKNDX-DFLSAPQXSA-N | CAS Common Chemistry |
| Melting Point | 68-69.5 °C | CAS Common Chemistry |
| Name | Methyl 2,3,4-tri-O-benzyl-α-D-glucopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 66.38000000000001 Ų | RDKit |
| 66.38 Ų | RDKit | |
| LogP | 4.106200000000003 | RDKit |
| 4.1062 | RDKit | |
| Molar Refractivity | 127.81280000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 464.219888744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 464.56 g/mol. Edit any field — others recompute live.
